Any advice on how to make the overlap integral between the vibrational ground states of the initial and final states "high" in a Gaussian calculation?

Is it possible to have two luminescence bands of the same peak position but with different intensities in single spectrum??

Hi! If it is possible to have two luminescence bands of the same peak position in a spectrum, what is the reason behind formation of two separate bands instead of one? This phenomenon is related...

26 February 2021 4,963 5 View

How can I find a Raman spectrum wavenumber corresponding to what compound?

I have several Raman spectra with very distinct peaks at certain wavenumbers, such as 277, 359, 466, 583, 623, 686, and 795cm-1. How can I identify them to what compound(s)? The RRUFF and others...

24 February 2021 363 3 View

How to find natural frequency of a bridge from vehicle induced vibrations?

i have frequencies of bridge that are effected by mass of vehicle. the problem is when any vehicle pass the bridge it would add the its mass to the bridge mass ultimately mass of the bridge will...

22 February 2021 10,004 3 View

What are difference between laser diodes, simple light emitting diodes and power light emitting diodes when operated in the visible spectrum ?

I want to illuminate a scene (small space) using LED to capture photographs or videos of some tiny objects inside the space. But am not sure if I should use a Laser LED, or simple LED or power...

22 February 2021 4,240 4 View

What low-cut filter (high Pass frequency) to be used for response spectrum (Tripartite plots) ?

What low-cut filter (high Pass frequency) to be used for the response spectrum (Tripartite plots)? I am currently working on differentiating between hard/soft site responses in Indo-Gangetic...

21 February 2021 9,273 2 View

How to resolve Gaussian error termination " Error termination via Lnk1e in F:\G16W\l103.exe" for TS(QST3)?

When I run the job for TS(QST3) in gaseous phase, it was completed without any error. But when I add water in CPCM model it terminated with an error: Inconsistency: ModMin= 2 Eigenvalue=...

21 February 2021 3,198 2 View

Interpretation of a fluorescence Emission spectrum ?

Hello, i work with a spectrometer which only render the fluorescence emission spectrum. Until now i just found how to interpret an exitation- and emission spectrum together to generate deeper...

20 February 2021 1,291 3 View

How to calculate the Atomic Polar Tensor using DFT ?

Dear friends, I am a beginner at DFT calculation. I have done a structure optimization using DFT- B3LYP/6-31G*, Nevertheless, I don't know How to calculate the Atomic Polar Tensor (APT) in...

17 February 2021 9,082 3 View

Access to supercomputer resources in India?

Hello everyone, I want to perform some gaussian calculations and want to use Materials studio for my research work. Can anyone guide me how to get access to supercomputer resources in India for...

15 February 2021 8,264 3 View

How to detect uv vis spectrum of nanoparticle under 300nm?

I try to make the indium nanoparticle and check the uv vis spectrum. I heard that In nanoparticle has surface plasmon resonance peak at 200~300nm. But most of solvent has absorption peak under...

14 February 2021 6,950 15 View

Manal Obaid Hamzah

How?

Magnus Hanson-Heine

Hi Rengel, the software "FCclasses" should allow you generate vibrationally resolved electronic absorption, emission and circular dichroism spectra directly using the output data from Gaussian or many other quantum computational software packages. You should be able to download it here if you have an institutional affiliation: http://www.pi.iccom.cnr.it/fcclasses.